dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate

C25H40O7 — CID 23242502

IUPACdimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC)C(=O)OC
InChIInChI=1S/C25H40O7/c1-17(15-21(23(26)29-7)24(27)30-8)10-9-11-19(3)22(28-6)13-12-18(2)14-20-16-31-25(4,5)32-20/h9-11,14,19-22H,12-13,15-16H2,1-8H3/b11-9+,17-10-,18-14-/t19-,20?,22-/m0/s1
InChIKeyUJOBAVPFOMZKDM-PONJGILYSA-N
MW452.59 g/mol
LogP4.37
Rot. Bonds12

About dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate

dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate (PubChem CID 23242502) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate
PubChem CID23242502
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Namedimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC)C(=O)OC
InChIInChI=1S/C25H40O7/c1-17(15-21(23(26)29-7)24(27)30-8)10-9-11-19(3)22(28-6)13-12-18(2)14-20-16-31-25(4,5)32-20/h9-11,14,19-22H,12-13,15-16H2,1-8H3/b11-9+,17-10-,18-14-/t19-,20?,22-/m0/s1
InChIKeyUJOBAVPFOMZKDM-PONJGILYSA-N
XLogP4.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate with MolForge

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Related Compounds

dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135068713
methyl 2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 140056765
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 10837271
methyl (3E,5R,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929555
methyl (3E,5S,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 11016958
dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
CID 11087890
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
CID 11383726
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912
ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate
CID 23242499
ethyl (3S)-3-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enoxy]hex-5-enoate
CID 60203594
methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
CID 100917879
methyl (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]propanoate
CID 125509116

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate (CID 23242502) is dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate is COC(=O)C(C/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate?
The InChIKey is UJOBAVPFOMZKDM-PONJGILYSA-N. The full InChI is InChI=1S/C25H40O7/c1-17(15-21(23(26)29-7)24(27)30-8)10-9-11-19(3)22(28-6)13-12-18(2)14-20-16-31-25(4,5)32-20/h9-11,14,19-22H,12-13,15-16H2,1-8H3/b11-9+,17-10-,18-14-/t19-,20?,22-/m0/s1.
What are the key properties of dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate?
dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate has a molecular weight of 452.59 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienyl]propanedioate is sourced from PubChem (CID 23242502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).